Structure of PDB 2xab Chain B Binding Site BS01

Receptor Information
>2xab Chain B (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDVHD
InChIInChI=1S/C18H19NO3/c1-11(2)14-7-15(17(21)8-16(14)20)18(22)19-9-12-5-3-4-6-13(12)10-19/h3-8,11,20-21H,9-10H2,1-2H3
InChIKeyDPKGPEGXWFTAIR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccccc3C2
ACDLabs 10.04O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2ccccc2C3
CACTVS 3.352CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccccc3C2
FormulaC18 H19 N O3
Name4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL
ChEMBLCHEMBL1215467
DrugBank
ZINCZINC000036475913
PDB chain2xab Chain B Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xab Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 D54 A55 D93 I96 G97 M98 L107 F138 T184
Binding residue
(residue number reindexed from 1)		N36 D39 A40 D78 I81 G82 M83 L92 F123 T169
Annotation score1
Binding affinityMOAD: Kd=0.54nM
Enzymatic activity
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

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Molecular Function
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Biological Process
External links
PDB RCSB:2xab, PDBe:2xab, PDBj:2xab
PDBsum2xab
PubMed20662534
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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